知识与财富的链接
基于第一性原理密度泛函理论(DFT)方法研究了Cu12Fe团簇的结构稳定性、热力学稳定性和反应活性.计算得出正二十面体Fe原子核心团簇Ih-core比正二十面体Fe原子壳层团簇Ih-shell的热力学稳定性更强.通过分析吸附能讨论了CO和H2在Ih-core团簇上的吸附构型.计算结果表明,Ih-core团簇以顶角Corner位吸附CO时吸附能最大,吸附模型最稳定,H2吸附过程中发生了解离,两个氢原子均形成表面Facet位吸附构型.最后,通过分析前线轨道得到吸附过程的轨道信息.
Structural stability, thermodynamic stability and chemical reactivity of the bimetallic Cu12Fe clusters were investigated based on the framework of the relativistic density functional theory. It was calculated that Ih-core cluster was thermodynamically more stable than Ih-shell clusters. To explore the most stable adsorption configuration, the adsorption behavior of one CO or H2 molecule on three types of bimetallic Cu12Fe cluster was studied via analyzing the adsorption energy．The calculation results indicate that the CO molecule is preferably adsorbed on corner site in Cu12Fe cluster, in which the adsorption configuration is the most stable, that the H2 molecule tends to break the H-H bond and form a two-facet adsorption structure. Finally, the orbital informations of the adsorption structures are obtained by the frontier orbitals.
